4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole

C23H19NO5S2 — CID 2147169

IUPAC4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19NO5S2/c1-16-8-12-19(13-9-16)30(25,26)22-23(29-21(24-22)18-6-4-3-5-7-18)31(27,28)20-14-10-17(2)11-15-20/h3-15H,1-2H3
InChIKeyLVPRQYQMCRNCCG-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.62
Rot. Bonds5

About 4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole

4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole (PubChem CID 2147169) has the molecular formula C23H19NO5S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
PubChem CID2147169
Molecular FormulaC23H19NO5S2
Molecular Weight453.54 g/mol
Exact Mass453.07
IUPAC Name4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19NO5S2/c1-16-8-12-19(13-9-16)30(25,26)22-23(29-21(24-22)18-6-4-3-5-7-18)31(27,28)20-14-10-17(2)11-15-20/h3-15H,1-2H3
InChIKeyLVPRQYQMCRNCCG-UHFFFAOYSA-N
XLogP4.62
TPSA94.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
The IUPAC name of 4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole (CID 2147169) is 4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
The canonical SMILES for 4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
The InChIKey is LVPRQYQMCRNCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5S2/c1-16-8-12-19(13-9-16)30(25,26)22-23(29-21(24-22)18-6-4-3-5-7-18)31(27,28)20-14-10-17(2)11-15-20/h3-15H,1-2H3.
What are the key properties of 4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole has a molecular weight of 453.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 2147169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).